
 CHEMBL2042405

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.3092   -0.1153    1.4398 C   0  0  0  0  0
    2.5099    0.7295    1.6628 N   0  0  0  0  0
    2.0706    1.9584    2.3559 C   0  0  0  0  0
    3.4344   -0.0181    2.5503 C   0  0  0  0  0
    3.1259    1.0149    0.3202 C   0  0  0  0  0
    4.5109    1.7362    0.3177 C   0  0  0  0  0
    5.2464    1.6067   -1.0315 C   0  0  0  0  0
    4.7168    2.4999   -1.9754 O   0  0  0  0  0
    5.0060    3.7993   -1.5128 C   0  0  0  0  0
    4.2113    4.1019   -0.2090 C   0  0  0  0  0
    4.4515    3.0870    0.7830 O   0  0  0  0  0
    2.6952    4.2653   -0.4300 C   0  0  0  0  0
    1.8920    4.6982    0.6447 C   0  0  0  0  0
    0.5144    4.8714    0.4859 C   0  0  0  0  0
   -0.0863    4.6188   -0.7466 C   0  0  0  0  0
    0.6897    4.1984   -1.8258 C   0  0  0  0  0
    2.0689    4.0248   -1.6779 C   0  0  0  0  0
    4.7421    5.4419    0.3259 C   0  0  0  0  0
    4.6022    6.6225   -0.4357 C   0  0  0  0  0
    5.0747    7.8438    0.0538 C   0  0  0  0  0
    5.6896    7.9087    1.3050 C   0  0  0  0  0
    5.8349    6.7529    2.0718 C   0  0  0  0  0
    5.3673    5.5273    1.5917 C   0  0  0  0  0
    0.2506   -1.9607   -2.5316 I   0  0  0  0  0
    1.5802   -1.0842    0.9636 H   0  0  0  0  0
    0.5751    0.3965    0.7776 H   0  0  0  0  0
    0.7922   -0.3483    2.3986 H   0  0  0  0  0
    2.9182    2.6392    2.5707 H   0  0  0  0  0
    1.2992    2.4840    1.7612 H   0  0  0  0  0
    1.6039    1.7194    3.3381 H   0  0  0  0  0
    3.8253   -0.9301    2.0470 H   0  0  0  0  0
    2.9226   -0.3372    3.4866 H   0  0  0  0  0
    4.2910    0.6088    2.8778 H   0  0  0  0  0
    2.4145    1.5639   -0.3323 H   0  0  0  0  0
    3.2989    0.0327   -0.1779 H   0  0  0  0  0
    5.1761    1.1675    0.9939 H   0  0  0  0  0
    5.1847    0.5678   -1.4194 H   0  0  0  0  0
    6.3398    1.7882   -0.8972 H   0  0  0  0  0
    6.1039    3.9231   -1.3490 H   0  0  0  0  0
    4.7684    4.5314   -2.3131 H   0  0  0  0  0
    2.3376    4.9015    1.6101 H   0  0  0  0  0
   -0.0880    5.2006    1.3223 H   0  0  0  0  0
   -1.1538    4.7517   -0.8662 H   0  0  0  0  0
    0.2212    4.0065   -2.7830 H   0  0  0  0  0
    2.6275    3.7004   -2.5416 H   0  0  0  0  0
    4.1226    6.5965   -1.4054 H   0  0  0  0  0
    4.9616    8.7429   -0.5377 H   0  0  0  0  0
    6.0527    8.8559    1.6820 H   0  0  0  0  0
    6.3101    6.8054    3.0431 H   0  0  0  0  0
    5.4949    4.6525    2.2152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  CHG  2   2   1  24  -1
M  END

>  <Chemical Name>
CHEMBL2042405

>  <PubChem CID>
57326234

>  <Formula>
C20H26INO2

>  <Molecular Weight>
439.337000

>  <IUPAC Name>
[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(C)CC1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[I-]

>  <Isomeric SMILES>
C[N+](C)(C)C[C@H]1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[I-]

>  <InChI Std. ID>
InChI=1S/C20H26NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1/t19-;/m0./s1

>  <InChI Key>
BKINEQWDKRMUEM-FYZYNONXSA-M

